(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

C228H381N57O61 — CID 162201909

IUPAC(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@H](C(N)=O)CCC(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC/N=C(\C)N)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIInChI=1S/C59H98N16O15.C57H93N15O16.C57H93N13O15.C55H97N13O15/c1-9-31(4)46(73-51(82)37(61)28-36-18-13-12-14-19-36)57(88)71-43(30-77)56(87)70-41(22-24-44(62)78)54(85)74-48(33(6)11-3)59(90)75-47(32(5)10-2)58(89)72-42(29-76)55(86)69-39-20-15-16-26-65-45(79)25-23-38(49(63)80)67-53(84)40(21-17-27-64-35(8)60)68-50(81)34(7)66-52(39)83;1-10-28(4)43(69-49(79)35(59)25-34-17-14-13-15-18-34)54(84)67-39(26-73)52(82)66-38(20-22-41(60)75)51(81)70-45(30(6)12-3)56(86)71-44(29(5)11-2)55(85)68-40(27-74)53(83)72-46-32(8)88-42(76)23-21-36(47(61)77)64-50(80)37(19-16-24-62-33(9)58)65-48(78)31(7)63-57(46)87;1-12-29(4)44(55(82)66-41(28-72)54(81)70-47-34(9)85-57(84)46(31(6)14-3)69-50(77)37(21-18-24-61-35(10)58)63-48(75)32(7)25-42(47)73)68-56(83)45(30(5)13-2)67-51(78)38(22-23-43(59)74)64-53(80)40(27-71)65-49(76)33(8)62-52(79)39(60-11)26-36-19-16-15-17-20-36;1-14-27(5)42(64-48(75)32(10)60-35(13)71)52(79)61-36(25-69)24-59-37(20-21-41(57)73)49(76)65-44(29(7)16-3)54(81)66-43(28(6)15-2)53(80)63-39(26-70)51(78)68-46-33(11)83-55(82)45(30(8)17-4)67-50(77)38(19-18-22-58-34(12)56)62-47(74)31(9)23-40(46)72/h12-14,18-19,31-34,37-43,46-48,76-77H,9-11,15-17,20-30,61H2,1-8H3,(H2,60,64)(H2,62,78)(H2,63,80)(H,65,79)(H,66,83)(H,67,84)(H,68,81)(H,69,86)(H,70,87)(H,71,88)(H,72,89)(H,73,82)(H,74,85)(H,75,90);13-15,17-18,28-32,35-40,43-46,73-74H,10-12,16,19-27,59H2,1-9H3,(H2,58,62)(H2,60,75)(H2,61,77)(H,63,87)(H,64,80)(H,65,78)(H,66,82)(H,67,84)(H,68,85)(H,69,79)(H,70,81)(H,71,86)(H,72,83);15-17,19-20,29-34,37-41,44-47,60,71-72H,12-14,18,21-28H2,1-11H3,(H2,58,61)(H2,59,74)(H,62,79)(H,63,75)(H,64,80)(H,65,76)(H,66,82)(H,67,78)(H,68,83)(H,69,77)(H,70,81);27-33,36-39,42-46,59,69-70H,14-26H2,1-13H3,(H2,56,58)(H2,57,73)(H,60,71)(H,61,79)(H,62,74)(H,63,80)(H,64,75)(H,65,76)(H,66,81)(H,67,77)(H,68,78)/t31-,32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,46-,47-,48-;28-,29-,30-,31-,32-,35-,36-,37-,38-,39-,40-,43-,44-,45-,46+;29-,30+,31-,32+,33-,34-,37-,38+,39+,40-,41-,44-,45+,46-,47+;27-,28-,29+,30-,31+,32+,33-,36+,37+,38-,39-,42-,43-,44+,45-,46+/m0000/s1
InChIKeyZRRTYPXFEKUFHI-BTEPLCIESA-N
MW4896.89 g/mol
LogP-14.52
Rot. Bonds129

About (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (PubChem CID 162201909) has the molecular formula C228H381N57O61 and a molecular weight of 4896.89 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
PubChem CID162201909
Molecular FormulaC228H381N57O61
Molecular Weight4896.89 g/mol
Exact Mass4893.85
IUPAC Name(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@H](C(N)=O)CCC(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC/N=C(\C)N)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIInChI=1S/C59H98N16O15.C57H93N15O16.C57H93N13O15.C55H97N13O15/c1-9-31(4)46(73-51(82)37(61)28-36-18-13-12-14-19-36)57(88)71-43(30-77)56(87)70-41(22-24-44(62)78)54(85)74-48(33(6)11-3)59(90)75-47(32(5)10-2)58(89)72-42(29-76)55(86)69-39-20-15-16-26-65-45(79)25-23-38(49(63)80)67-53(84)40(21-17-27-64-35(8)60)68-50(81)34(7)66-52(39)83;1-10-28(4)43(69-49(79)35(59)25-34-17-14-13-15-18-34)54(84)67-39(26-73)52(82)66-38(20-22-41(60)75)51(81)70-45(30(6)12-3)56(86)71-44(29(5)11-2)55(85)68-40(27-74)53(83)72-46-32(8)88-42(76)23-21-36(47(61)77)64-50(80)37(19-16-24-62-33(9)58)65-48(78)31(7)63-57(46)87;1-12-29(4)44(55(82)66-41(28-72)54(81)70-47-34(9)85-57(84)46(31(6)14-3)69-50(77)37(21-18-24-61-35(10)58)63-48(75)32(7)25-42(47)73)68-56(83)45(30(5)13-2)67-51(78)38(22-23-43(59)74)64-53(80)40(27-71)65-49(76)33(8)62-52(79)39(60-11)26-36-19-16-15-17-20-36;1-14-27(5)42(64-48(75)32(10)60-35(13)71)52(79)61-36(25-69)24-59-37(20-21-41(57)73)49(76)65-44(29(7)16-3)54(81)66-43(28(6)15-2)53(80)63-39(26-70)51(78)68-46-33(11)83-55(82)45(30(8)17-4)67-50(77)38(19-18-22-58-34(12)56)62-47(74)31(9)23-40(46)72/h12-14,18-19,31-34,37-43,46-48,76-77H,9-11,15-17,20-30,61H2,1-8H3,(H2,60,64)(H2,62,78)(H2,63,80)(H,65,79)(H,66,83)(H,67,84)(H,68,81)(H,69,86)(H,70,87)(H,71,88)(H,72,89)(H,73,82)(H,74,85)(H,75,90);13-15,17-18,28-32,35-40,43-46,73-74H,10-12,16,19-27,59H2,1-9H3,(H2,58,62)(H2,60,75)(H2,61,77)(H,63,87)(H,64,80)(H,65,78)(H,66,82)(H,67,84)(H,68,85)(H,69,79)(H,70,81)(H,71,86)(H,72,83);15-17,19-20,29-34,37-41,44-47,60,71-72H,12-14,18,21-28H2,1-11H3,(H2,58,61)(H2,59,74)(H,62,79)(H,63,75)(H,64,80)(H,65,76)(H,66,82)(H,67,78)(H,68,83)(H,69,77)(H,70,81);27-33,36-39,42-46,59,69-70H,14-26H2,1-13H3,(H2,56,58)(H2,57,73)(H,60,71)(H,61,79)(H,62,74)(H,63,80)(H,64,75)(H,65,76)(H,66,81)(H,67,77)(H,68,78)/t31-,32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,46-,47-,48-;28-,29-,30-,31-,32-,35-,36-,37-,38-,39-,40-,43-,44-,45-,46+;29-,30+,31-,32+,33-,34-,37-,38+,39+,40-,41-,44-,45+,46-,47+;27-,28-,29+,30-,31+,32+,33-,36+,37+,38-,39-,42-,43-,44+,45-,46+/m0000/s1
InChIKeyZRRTYPXFEKUFHI-BTEPLCIESA-N
XLogP-14.52
TPSA1897.94 Ų
H-Bond Donors61
H-Bond Acceptors69
Rotatable Bonds129
Heavy Atoms346
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004896.89
LogP ≤ 5-14.52
H-Bond Donors ≤ 561
H-Bond Acceptors ≤ 1069

Analyze (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
CID 162201910
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162648963
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[4-(benzylamino)butyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 135142046
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(2-aminoethyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162651471
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 162670995
(2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162653499
(2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide
CID 156679217
(2R,5R)-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-4-oxooctanediamide;bis((2R,5R)-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-6-pentyl-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide);methane
CID 159890446
(2R)-6-amino-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]hexanamide
CID 154980287
(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide
CID 149360803
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 163463317
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 122436414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (CID 162201909) is (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@H](C(N)=O)CCC(=O)O[C@H]1C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC/N=C(\C)N)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?
The InChIKey is ZRRTYPXFEKUFHI-BTEPLCIESA-N. The full InChI is InChI=1S/C59H98N16O15.C57H93N15O16.C57H93N13O15.C55H97N13O15/c1-9-31(4)46(73-51(82)37(61)28-36-18-13-12-14-19-36)57(88)71-43(30-77)56(87)70-41(22-24-44(62)78)54(85)74-48(33(6)11-3)59(90)75-47(32(5)10-2)58(89)72-42(29-76)55(86)69-39-20-15-16-26-65-45(79)25-23-38(49(63)80)67-53(84)40(21-17-27-64-35(8)60)68-50(81)34(7)66-52(39)83;1-10-28(4)43(69-49(79)35(59)25-34-17-14-13-15-18-34)54(84)67-39(26-73)52(82)66-38(20-22-41(60)75)51(81)70-45(30(6)12-3)56(86)71-44(29(5)11-2)55(85)68-40(27-74)53(83)72-46-32(8)88-42(76)23-21-36(47(61)77)64-50(80)37(19-16-24-62-33(9)58)65-48(78)31(7)63-57(46)87;1-12-29(4)44(55(82)66-41(28-72)54(81)70-47-34(9)85-57(84)46(31(6)14-3)69-50(77)37(21-18-24-61-35(10)58)63-48(75)32(7)25-42(47)73)68-56(83)45(30(5)13-2)67-51(78)38(22-23-43(59)74)64-53(80)40(27-71)65-49(76)33(8)62-52(79)39(60-11)26-36-19-16-15-17-20-36;1-14-27(5)42(64-48(75)32(10)60-35(13)71)52(79)61-36(25-69)24-59-37(20-21-41(57)73)49(76)65-44(29(7)16-3)54(81)66-43(28(6)15-2)53(80)63-39(26-70)51(78)68-46-33(11)83-55(82)45(30(8)17-4)67-50(77)38(19-18-22-58-34(12)56)62-47(74)31(9)23-40(46)72/h12-14,18-19,31-34,37-43,46-48,76-77H,9-11,15-17,20-30,61H2,1-8H3,(H2,60,64)(H2,62,78)(H2,63,80)(H,65,79)(H,66,83)(H,67,84)(H,68,81)(H,69,86)(H,70,87)(H,71,88)(H,72,89)(H,73,82)(H,74,85)(H,75,90);13-15,17-18,28-32,35-40,43-46,73-74H,10-12,16,19-27,59H2,1-9H3,(H2,58,62)(H2,60,75)(H2,61,77)(H,63,87)(H,64,80)(H,65,78)(H,66,82)(H,67,84)(H,68,85)(H,69,79)(H,70,81)(H,71,86)(H,72,83);15-17,19-20,29-34,37-41,44-47,60,71-72H,12-14,18,21-28H2,1-11H3,(H2,58,61)(H2,59,74)(H,62,79)(H,63,75)(H,64,80)(H,65,76)(H,66,82)(H,67,78)(H,68,83)(H,69,77)(H,70,81);27-33,36-39,42-46,59,69-70H,14-26H2,1-13H3,(H2,56,58)(H2,57,73)(H,60,71)(H,61,79)(H,62,74)(H,63,80)(H,64,75)(H,65,76)(H,66,81)(H,67,77)(H,68,78)/t31-,32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,46-,47-,48-;28-,29-,30-,31-,32-,35-,36-,37-,38-,39-,40-,43-,44-,45-,46+;29-,30+,31-,32+,33-,34-,37-,38+,39+,40-,41-,44-,45+,46-,47+;27-,28-,29+,30-,31+,32+,33-,36+,37+,38-,39-,42-,43-,44+,45-,46+/m0000/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?
(2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide has a molecular weight of 4896.89 g/mol, XLogP of -14.52, 129 rotatable bonds, 61 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropyl]amino]-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R,6S,9S,12S)-9-[3-(1-aminoethylideneamino)propyl]-12-carbamoyl-2,6-dimethyl-4,7,10,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadec-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide;(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,5S,8S,17S)-5-[3-(1-aminoethylideneamino)propyl]-8-carbamoyl-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is sourced from PubChem (CID 162201909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).